Sodium dodecylbenzenesulfonate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

not applicable

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.

Qualifier:

no guideline required

Principles of method if other than guideline:

QSAR method (WSKOW v1.42)

GLP compliance:

no

Remarks:

QSAR method

Type of method:

other: QSAR

Water solubility:

134.1 mg/L

Temp.:

25 °C

pH:

7

Remarks on result:

other: WSKOW v1.42

Overview of QSARs estimations onWater Solubility of Sodium dodecylbenzenesulfonate/ Benzenesulfonic acid, dodecyl-, sodium salt/ Dodecylbenzenesulfonic acid, sodium salt 

 

 

Method	Results	Remarks	Reference
QSAR estimate	Water Sol: 134.1 mg/L   SMILES : O([Na])S(=O)(=O)c1ccc(cc1)CCCCCCCCCCCC CHEM  : Benzenesulfonic acid, dodecyl-, sodium salt MOL FOR: C18 H29 O3 S1 Na1 MOL WT : 348.48 WSKOW v1.42 Results Log Kow (estimated) : 3.00 Log Kow (experimental): 1.96 Cas No: 25155-30-0 Name : DODECYLBENZENESULFONIC ACID, NA SALT Refer : HAND,VC & WILLIAMS,GK (1987) Log Kow used by Water solubility estimates: 1.96   Equation Used to Make Water Sol estimate:   Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction       (used when Melting Point NOT available)        Correction(s):        Value      --------------------  -----       No Applicable Correction Factors     Log Water Solubility (in moles/L) : -3.415   Water Solubility at 25 deg C (mg/L): 134.1	Valid with restrictions (2); QSAR method; Estimated values

 

Conclusions:

Interpretation of results : moderately soluble (100-1000 mg/L)
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be moderately soluble ( 134.1 mg/l) in water.

Executive summary:

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be moderately soluble ( 134.1 mg/l) ( 100 -1000 mg/l) in water.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

GLP compliance:

not specified

Water solubility:

800 mg/L

Temp.:

25 °C

pH:

9

Details on results:

experimental for sodium dodecylbenzenesulfonate

Conclusions:

Interpretation of results: moderately soluble (100-1000 mg/L)
The substance is moderately soluble ( 800 mg/l) in water.

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Qualifier:

no guideline followed

Principles of method if other than guideline:

Solubility of commercial NaLAS was determined by slowly lowering the temperature in a Fisher Isotemp incubator over several days and recording the temperature at which the solutions first turned cloudy (cloud point). The solubility of the C12 narrow-distribution phenyl isomers was determined by heating a saturated solution to 70°C for 0.5-3 h and then cooling to 5°C. After equilibrating to room temperature overnight, the cloudy mixture was centrifuged, and the clear supernatant drawn off, weighed, and dehydrated to determine percentage solids. The percentage dissolved was then calculated from the weight loss to the supernatant

GLP compliance:

not specified

Type of method:

other: cloud point

Water solubility:

100 mg/L

Temp.:

25 °C

Remarks on result:

other: Temperature varied between 5-70°C.

Details on results:

pH not given. Temperature varied between 5-70°C.
Surface activity increased with increasing average alkyl chain length. Some decrease in surface tension was observed with increasing phenyl isomer number, but the range of phenyl isomer distribution of commercial products is not large enough to significantly alter the surface tension vs. log concentration plot. Increasing the average alkyl chain length of LAS decreases solubility (i.e., increases cloud point). The following table shows the critical micelle concentration (CMC) for various chain lengths LAS tested.

Chain length, isomer composition, dialkyltetralin sulfonate content	CMC (g/L)
C11 high 2-phenyl, low dialkyltetralinsulfonate	0.120
C11 high 2-phenyl, high dialkyltetralinsulfonate	0.120
C11 low 2-phenyl, low dialkyltetralinsulfonate	0.120
C12 low 2-phenyl, low dialkyltetralinsulfonate	0.105
C13 low 2-phenyl, low dialkyltetralinsulfonate	0.038

Conclusions:

Interpretation of results: moderately soluble (100-1000 mg/L)
The substance is moderately soluble ( 100 mg/l) in water. Water solubility of 100 mg/l for sodium dodecylbenzenesulfonate was determinated.

Executive summary:

Solubility of test substance was determined by measuring the cloud point and clear point. Solubility of individual components of the test substance were also measured. The test substance is moderately soluble in water.

Description of key information

The substance is  moderately soluble ( 800 mg/l) in water. Water solubility of 800 mg/l for sodium dodecylbenzenesulfonate  
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be moderately soluble ( 134.1 mg/l) ( 100 -1000 mg/l) in water.
Water solubility of 100 mg/l for sodium dodecylbenzenesulfonate   was determinated.

Key value for chemical safety assessment

Water solubility:

800 mg/L

at the temperature of:

25 °C

Additional information

The substance is moderately soluble ( 800 mg/l) in water. Water solubility of 800 mg/l for sodium dodecylbenzenesulfonate

Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be moderately soluble ( 134.1 mg/l) ( 100 -1000 mg/l) in water.

Water solubility of 100 mg/l for sodium dodecylbenzenesulfonate was determinated.